First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
Link to publisher's homepage at http://www.acs.org/
Saved in:
| Main Authors: | , , , , |
|---|---|
| 格式: | Article |
| 語言: | English |
| 出版: |
American Chemical Society
2011
|
| 主題: | |
| 在線閱讀: | http://dspace.unimap.edu.my/xmlui/handle/123456789/14880 |
| 標簽: |
添加標簽
沒有標簽, 成為第一個標記此記錄!
|
| id |
my.unimap-14880 |
|---|---|
| record_format |
dspace |
| spelling |
my.unimap-148802011-10-24T04:21:40Z First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material Ali Hussain, Reshak, Prof. Dr. Mikhail Y., Shalaginov Yasir, Saeed Kityk, I. V. Auluck, S. Absorption coefficients Band gaps Electronic band structure Electronic charge density Perovskite-types KMgH3 Link to publisher's homepage at http://www.acs.org/ We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH3 according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH3, our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH3 were calculated for photon energies up to 40 eV. 2011-10-24T04:21:40Z 2011-10-24T04:21:40Z 2011-03-31 Article Journal of Physical Chemistry B, vol. 115(12), 2011, pages 2836-2841 1520-6106 http://web.ics.purdue.edu/~mshalagi/jp111382h.pdf http://hdl.handle.net/123456789/14880 en American Chemical Society |
| institution |
Universiti Malaysia Perlis |
| building |
UniMAP Library |
| collection |
Institutional Repository |
| continent |
Asia |
| country |
Malaysia |
| content_provider |
Universiti Malaysia Perlis |
| content_source |
UniMAP Library Digital Repository |
| url_provider |
http://dspace.unimap.edu.my/ |
| language |
English |
| topic |
Absorption coefficients Band gaps Electronic band structure Electronic charge density Perovskite-types KMgH3 |
| spellingShingle |
Absorption coefficients Band gaps Electronic band structure Electronic charge density Perovskite-types KMgH3 Ali Hussain, Reshak, Prof. Dr. Mikhail Y., Shalaginov Yasir, Saeed Kityk, I. V. Auluck, S. First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material |
| description |
Link to publisher's homepage at http://www.acs.org/ |
| format |
Article |
| author |
Ali Hussain, Reshak, Prof. Dr. Mikhail Y., Shalaginov Yasir, Saeed Kityk, I. V. Auluck, S. |
| author_facet |
Ali Hussain, Reshak, Prof. Dr. Mikhail Y., Shalaginov Yasir, Saeed Kityk, I. V. Auluck, S. |
| author_sort |
Ali Hussain, Reshak, Prof. Dr. |
| title |
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material |
| title_short |
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material |
| title_full |
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material |
| title_fullStr |
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material |
| title_full_unstemmed |
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material |
| title_sort |
first-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type kmgh3 crystals: novel hydrogen storage material |
| publisher |
American Chemical Society |
| publishDate |
2011 |
| url |
http://dspace.unimap.edu.my/xmlui/handle/123456789/14880 |
| _version_ |
1643790860726304768 |
| score |
13.250246 |